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71.
Functionalized Graphene as a Gatekeeper for Chiral Molecules: An Alternative Concept for Chiral Separation 下载免费PDF全文
Andreas W. Hauser Narbe Mardirossian Julien A. Panetier Martin Head‐Gordon Alexis T. Bell Peter Schwerdtfeger 《Angewandte Chemie (International ed. in English)》2014,53(37):9957-9960
We propose a new method of chiral separation using functionalized nanoporous graphene as an example. Computational simulations based on density functional theory show that the attachment of a suitable chiral “bouncer” molecule to the pore rim prevents the passage of the undesired enantiomer while letting its mirror image through. 相似文献
72.
New 19F NMR methodology reveals structures of molecules in complex mixtures of fluorinated compounds
Although the number of natural fluorinated compounds is very small, fluorinated pharmaceuticals and agrochemicals are numerous. 19F NMR spectroscopy has a great potential for the structure elucidation of fluorinated organic molecules, starting with their production by chemical or chemoenzymatic reactions, through monitoring their structural integrity, to their biotic and abiotic transformation and ultimate degradation in the environment. Additionally, choosing to incorporate 19F into any organic molecule opens a convenient route to study reaction mechanisms and kinetics. Addressing limitations of the existing 19F NMR techniques, we have developed methodology that uses 19F as a powerful spectroscopic spy to study mixtures of fluorinated molecules. The proposed 19F-centred NMR analysis utilises the substantial resolution and sensitivity of 19F to obtain a large number of NMR parameters, which enable structure determination of fluorinated compounds without the need for their separation or the use of standards. Here we illustrate the 19F-centred structure determination process and demonstrate its power by successfully elucidating the structures of chloramination disinfectant by-products of a single mono-fluorinated phenolic compound, which would have been impossible otherwise. This novel NMR approach for the structure elucidation of molecules in complex mixtures represents a major contribution towards the analysis of chemical and biological processes involving fluorinated compounds. 19F-centred NMR structure determination protocol alleviates the need for compound separation. Disinfection byproducts of chloramination were unraveled by analyzing the reaction pathways of a single fluorinated molecule. 相似文献
73.
Consider the relaxation of an integer programming (IP) problem in which the feasible region is replaced by the intersection of the linear programming (LP) feasible region and the corner polyhedron for a particular LP basis. Recently a primal-dual ascent algorithm has been given for solving this relaxation. Given an optimal solution of this relaxation, we state criteria for selecting a new LP basis for which the associated relaxation is stronger. These criteria may be successively applied to obtain either an optimal IP solution or a lower bound on the cost of such a solution. Conditions are given for equality of the convex hull of feasible IP solutions and the intersection of all corner polyhedra. 相似文献
74.
Affolder T Akimoto H Akopian A Albrow MG Amaral P Amidei D Anikeev K Antos J Apollinari G Arisawa T Artikov A Asakawa T Ashmanskas W Azfar F Azzi-Bacchetta P Bacchetta N Bachacou H Bailey S de Barbaro P Barbaro-Galtieri A Barnes VE Barnett BA Baroiant S Barone M Bauer G Bedeschi F Belforte S Bell WH Bellettini G Bellinger J Benjamin D Bensinger J Beretvas A Berge JP Berryhill J Bhatti A Binkley M Bisello D Bishai M Blair RE Blocker C Bloom K Blumenfeld B Blusk SR Bocci A Bodek A Bokhari W 《Physical review letters》2001,87(13):131802
We report on a measurement of the mass dependence of the forward-backward charge asymmetry, A(FB), and production cross section d sigma/dM for e(+)e(-) pairs with mass M(ee)>40 GeV/c(2). The data sample consists of 108 pb(-1) of pp macro collisions at square root of s = 1.8 TeV taken by the Collider Detector at Fermilab during 1992-1995. The measured asymmetry and d sigma/dM are compared with the predictions of the standard model and a model with an extra Z' gauge boson. 相似文献
75.
76.
In this paper, we address the simultaneous determination of price and inventory replenishment when customers return product to the firm. We examine cases when the quantity of returned product is a function of both the quantity sold and the price, in single and multi-period problems, with and without uncertainty in demand. 相似文献
77.
R. Srinivasan Puri Denise Morrey Andrew J. Bell John F. Durodola Evgenii B. Rudnyi Jan G Korvink 《Applied Mathematical Modelling》2009
A reduced order model is developed for low frequency, undamped, fully coupled structural–acoustic analysis of interior cavities backed by flexible structural systems. The reduced order model is obtained by applying a projection of the coupled system matrices, from a higher dimensional to a lower dimensional subspace, whilst preserving essential properties of the coupled system. The basis vectors for projection are computed efficiently using the Arnoldi algorithm, which generates an orthogonal basis for the Krylov Subspace containing moments of the original system. The key idea of constructing a reduced order model via Krylov Subspaces is to remove the uncontrollable, unobservable and weakly controllable, observable parts without affecting the transfer function of the coupled system. Three computational test cases are analyzed, and the computational gains and the accuracy compared with the direct inversion method in ANSYS. 相似文献
78.
Acosta D Affolder T Albrow MG Ambrose D Amidei D Anikeev K Antos J Apollinari G Arisawa T Artikov A Ashmanskas W Azfar F Azzi-Bacchetta P Bacchetta N Bachacou H Badgett W Barbaro-Galtieri A Barnes VE Barnett BA Baroiant S Barone M Bauer G Bedeschi F Behari S Belforte S Bell WH Bellettini G Bellinger J Benjamin D Beretvas A Bhatti A Binkley M Bisello D Bishai M Blair RE Blocker C Bloom K Blumenfeld B Bocci A Bodek A Bolla G Bolshov A Bortoletto D Boudreau J Bromberg C Brubaker E Budagov J 《Physical review letters》2005,94(17):171802
We report the first largely model independent measurement of charged particle multiplicities in quark and gluon jets, Nq and Ng, produced at the Fermilab Tevatron in pp collisions with a center-of-mass energy of 1.8 TeV and recorded by the Collider Detector at Fermilab. The measurements are made for jets with average energies of 41 and 53 GeV by counting charged particle tracks in cones with opening angles of theta(c) = 0.28, 0.36, and 0.47 rad around the jet axis. The corresponding jet hardness Q = Ejet theta c varies in the range from 12 to 25 GeV. At Q = 19.2 GeV, the ratio of multiplicities r = Ng/Nq is found to be 1.64+/-0.17, where statistical and systematic uncertainties are added in quadrature. The results are in agreement with resummed perturbative QCD calculations. 相似文献
79.